REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pro_1_C DATA FIRST_RESID 18 DATA SEQUENCE IFPTQLPQYL QTEKLARTQA AAIEREFGAQ FAGSWIERNE DGSFKLVAAT DATA SEQUENCE SGARKSSTLG GVEVRNVRYS LKQLQSAMEQ LDAGAXXXXX XXXXXXXGVQ DATA SEQUENCE SWYVDPRSNA VVVKVDDGAT DAGVDFVALS GADSAQVRIE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.221 176.117 0.173 0.000 1.063 18 I CA 0.000 61.363 61.300 0.106 0.000 1.566 18 I CB 0.000 38.043 38.000 0.072 0.000 1.214 19 F N 5.013 124.972 119.950 0.016 0.000 2.458 19 F HA 0.750 5.277 4.527 -0.001 0.000 0.336 19 F C -1.761 174.053 175.800 0.025 0.000 1.114 19 F CA -1.883 56.128 58.000 0.019 0.000 0.987 19 F CB 0.944 39.954 39.000 0.017 0.000 1.130 19 F HN 0.384 nan 8.300 nan 0.000 0.458 20 P HA 0.064 nan 4.420 nan 0.000 0.211 20 P C 0.085 177.029 177.300 -0.593 0.000 1.119 20 P CA 2.195 64.948 63.100 -0.579 0.000 0.815 20 P CB 0.100 31.488 31.700 -0.519 0.000 0.550 21 T N -4.893 109.305 114.554 -0.593 0.000 5.270 21 T HA -0.088 4.261 4.350 -0.001 0.000 0.266 21 T C 1.190 175.824 174.700 -0.110 0.000 2.220 21 T CA 0.532 62.477 62.100 -0.258 0.000 3.809 21 T CB -1.531 67.281 68.868 -0.093 0.000 0.147 21 T HN 0.127 nan 8.240 nan 0.000 0.482 22 Q N 1.153 120.892 119.800 -0.102 0.000 2.061 22 Q HA 0.340 4.680 4.340 -0.001 0.000 0.195 22 Q C 2.103 178.087 176.000 -0.025 0.000 0.967 22 Q CA 0.864 56.690 55.803 0.037 0.000 0.829 22 Q CB -0.305 28.514 28.738 0.136 0.000 0.900 22 Q HN 0.309 nan 8.270 nan 0.000 0.450 23 L N 1.352 122.523 121.223 -0.087 0.000 2.064 23 L HA -0.160 4.180 4.340 -0.001 0.000 0.216 23 L C -0.994 175.867 176.870 -0.016 0.000 1.077 23 L CA 2.094 56.908 54.840 -0.044 0.000 0.766 23 L CB -1.606 40.422 42.059 -0.053 0.000 0.890 23 L HN 0.131 nan 8.230 nan 0.000 0.435 24 P HA -0.224 nan 4.420 nan 0.000 0.205 24 P C 1.667 178.963 177.300 -0.007 0.000 1.181 24 P CA 1.360 64.477 63.100 0.028 0.000 0.933 24 P CB -0.177 31.560 31.700 0.063 0.000 0.775 25 Q N -1.691 118.112 119.800 0.005 0.000 2.135 25 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 25 Q C 2.253 178.192 176.000 -0.102 0.000 0.981 25 Q CA 1.557 57.357 55.803 -0.006 0.000 0.856 25 Q CB -0.734 28.047 28.738 0.072 0.000 0.902 25 Q HN 0.205 nan 8.270 nan 0.000 0.425 26 Y N 1.113 121.204 120.300 -0.348 0.000 2.165 26 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 26 Y C 1.855 177.558 175.900 -0.329 0.000 1.155 26 Y CA 1.554 59.253 58.100 -0.668 0.000 1.164 26 Y CB -0.438 37.374 38.460 -1.080 0.000 0.978 26 Y HN 0.053 nan 8.280 nan 0.000 0.513 27 L N -0.072 120.962 121.223 -0.315 0.000 1.961 27 L HA -0.291 4.049 4.340 -0.001 0.000 0.210 27 L C 2.649 179.361 176.870 -0.263 0.000 1.072 27 L CA 1.988 56.647 54.840 -0.301 0.000 0.749 27 L CB -1.073 40.921 42.059 -0.108 0.000 0.889 27 L HN 0.224 nan 8.230 nan 0.000 0.432 28 Q N -0.406 119.305 119.800 -0.149 0.000 2.268 28 Q HA -0.282 4.058 4.340 -0.001 0.000 0.213 28 Q C 1.906 177.831 176.000 -0.125 0.000 0.995 28 Q CA 2.472 58.214 55.803 -0.101 0.000 0.901 28 Q CB -0.078 28.632 28.738 -0.047 0.000 0.921 28 Q HN 0.472 nan 8.270 nan 0.000 0.421 29 T N -0.312 114.130 114.554 -0.186 0.000 3.043 29 T HA -0.091 4.259 4.350 -0.001 0.000 0.263 29 T C 1.353 175.922 174.700 -0.218 0.000 1.094 29 T CA 1.075 63.078 62.100 -0.163 0.000 1.127 29 T CB -0.001 68.802 68.868 -0.109 0.000 0.905 29 T HN 0.421 nan 8.240 nan 0.000 0.490 30 E N 2.006 121.994 120.200 -0.353 0.000 2.047 30 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 30 E C 2.042 178.546 176.600 -0.159 0.000 0.987 30 E CA 1.418 57.639 56.400 -0.299 0.000 0.799 30 E CB -0.144 29.328 29.700 -0.381 0.000 0.752 30 E HN 0.321 nan 8.360 nan 0.000 0.449 31 K N 0.261 120.576 120.400 -0.143 0.000 2.015 31 K HA -0.236 4.083 4.320 -0.001 0.000 0.220 31 K C 2.202 178.761 176.600 -0.069 0.000 1.055 31 K CA 2.135 58.370 56.287 -0.087 0.000 0.951 31 K CB -0.579 31.876 32.500 -0.074 0.000 0.725 31 K HN 0.253 nan 8.250 nan 0.000 0.449 32 L N 0.153 121.335 121.223 -0.068 0.000 1.976 32 L HA -0.329 4.011 4.340 -0.001 0.000 0.223 32 L C 2.516 179.361 176.870 -0.042 0.000 1.081 32 L CA 1.886 56.698 54.840 -0.047 0.000 0.784 32 L CB -0.796 41.237 42.059 -0.043 0.000 0.896 32 L HN 0.512 nan 8.230 nan 0.000 0.438 33 A N -0.352 122.436 122.820 -0.053 0.000 1.915 33 A HA -0.334 3.985 4.320 -0.001 0.000 0.220 33 A C 2.262 179.832 177.584 -0.024 0.000 1.198 33 A CA 2.463 54.478 52.037 -0.036 0.000 0.647 33 A CB -0.732 18.242 19.000 -0.043 0.000 0.825 33 A HN 0.460 nan 8.150 nan 0.000 0.456 34 R N -1.550 118.930 120.500 -0.034 0.000 2.096 34 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 34 R C 2.400 178.686 176.300 -0.023 0.000 1.127 34 R CA 1.796 57.881 56.100 -0.025 0.000 0.968 34 R CB -0.536 29.746 30.300 -0.030 0.000 0.861 34 R HN 0.621 nan 8.270 nan 0.000 0.440 35 T N 0.816 115.354 114.554 -0.027 0.000 2.612 35 T HA -0.123 4.227 4.350 -0.001 0.000 0.259 35 T C 1.606 176.291 174.700 -0.024 0.000 1.065 35 T CA 0.935 63.020 62.100 -0.025 0.000 1.167 35 T CB -0.173 68.680 68.868 -0.025 0.000 0.863 35 T HN 0.220 nan 8.240 nan 0.000 0.407 36 Q N 1.050 120.837 119.800 -0.021 0.000 2.449 36 Q HA -0.048 4.292 4.340 -0.001 0.000 0.214 36 Q C 2.427 178.415 176.000 -0.021 0.000 0.986 36 Q CA 0.870 56.663 55.803 -0.018 0.000 0.893 36 Q CB -0.719 28.015 28.738 -0.005 0.000 0.940 36 Q HN 0.559 nan 8.270 nan 0.000 0.477 37 A N 1.958 124.766 122.820 -0.021 0.000 1.859 37 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 37 A C 2.416 179.959 177.584 -0.069 0.000 1.242 37 A CA 2.702 54.723 52.037 -0.027 0.000 0.661 37 A CB -1.222 17.769 19.000 -0.016 0.000 0.842 37 A HN 0.443 nan 8.150 nan 0.000 0.455 38 A N -0.809 121.972 122.820 -0.065 0.000 1.958 38 A HA 0.032 4.351 4.320 -0.001 0.000 0.221 38 A C 2.529 180.050 177.584 -0.106 0.000 1.178 38 A CA 2.882 54.868 52.037 -0.086 0.000 0.642 38 A CB -1.161 17.803 19.000 -0.061 0.000 0.816 38 A HN 1.386 nan 8.150 nan 0.000 0.453 39 A N -0.412 122.357 122.820 -0.085 0.000 1.873 39 A HA -0.036 4.284 4.320 -0.001 0.000 0.215 39 A C 2.116 179.624 177.584 -0.127 0.000 1.186 39 A CA 1.503 53.481 52.037 -0.098 0.000 0.616 39 A CB -0.570 18.387 19.000 -0.072 0.000 0.823 39 A HN 0.481 nan 8.150 nan 0.000 0.442 40 I N 0.157 120.677 120.570 -0.083 0.000 2.142 40 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 40 I C 2.445 178.427 176.117 -0.225 0.000 1.078 40 I CA 1.740 63.031 61.300 -0.014 0.000 1.343 40 I CB -0.434 37.637 38.000 0.117 0.000 1.046 40 I HN 0.403 nan 8.210 nan 0.000 0.405 41 E N 0.264 120.190 120.200 -0.455 0.000 2.209 41 E HA -0.229 4.121 4.350 -0.001 0.000 0.196 41 E C 2.248 178.643 176.600 -0.341 0.000 0.993 41 E CA 0.686 56.651 56.400 -0.725 0.000 0.819 41 E CB -0.194 29.198 29.700 -0.512 0.000 0.745 41 E HN 0.382 nan 8.360 nan 0.000 0.477 42 R N 1.198 121.562 120.500 -0.228 0.000 2.064 42 R HA -0.127 4.213 4.340 -0.001 0.000 0.228 42 R C 2.269 178.464 176.300 -0.175 0.000 1.144 42 R CA 1.480 57.484 56.100 -0.160 0.000 0.932 42 R CB -0.549 29.670 30.300 -0.134 0.000 0.833 42 R HN 0.276 nan 8.270 nan 0.000 0.429 43 E N -0.133 119.907 120.200 -0.266 0.000 2.013 43 E HA -0.199 4.151 4.350 -0.001 0.000 0.202 43 E C 1.542 177.902 176.600 -0.400 0.000 1.018 43 E CA 1.631 57.787 56.400 -0.408 0.000 0.834 43 E CB -0.285 29.009 29.700 -0.677 0.000 0.770 43 E HN 0.210 nan 8.360 nan 0.000 0.459 44 F N 1.299 121.257 119.950 0.014 0.000 2.667 44 F HA 0.045 4.572 4.527 -0.000 0.000 0.295 44 F C 1.774 177.630 175.800 0.093 0.000 1.185 44 F CA 0.865 58.921 58.000 0.094 0.000 1.479 44 F CB -1.183 37.964 39.000 0.245 0.000 1.116 44 F HN 0.363 nan 8.300 nan 0.000 0.606 45 G N 1.082 109.932 108.800 0.084 0.000 2.702 45 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.342 45 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.342 45 G C 1.498 176.491 174.900 0.156 0.000 1.258 45 G CA 1.297 46.445 45.100 0.081 0.000 0.990 45 G HN 0.584 nan 8.290 nan 0.000 0.548 46 A N -1.322 121.590 122.820 0.153 0.000 1.956 46 A HA 0.218 4.537 4.320 -0.001 0.000 0.212 46 A C 2.104 179.818 177.584 0.216 0.000 1.188 46 A CA 1.690 53.830 52.037 0.171 0.000 0.675 46 A CB -0.222 18.849 19.000 0.117 0.000 0.845 46 A HN 0.719 nan 8.150 nan 0.000 0.455 47 Q N -0.163 119.757 119.800 0.200 0.000 2.624 47 Q HA -0.073 4.266 4.340 -0.001 0.000 0.219 47 Q C -0.211 175.927 176.000 0.229 0.000 0.973 47 Q CA 0.125 56.036 55.803 0.180 0.000 0.983 47 Q CB -1.132 27.701 28.738 0.158 0.000 0.992 47 Q HN 0.549 nan 8.270 nan 0.000 0.574 48 F N 1.520 121.555 119.950 0.141 0.000 2.506 48 F HA 0.293 4.819 4.527 -0.000 0.000 0.371 48 F C 1.008 176.856 175.800 0.080 0.000 1.078 48 F CA -0.489 57.586 58.000 0.125 0.000 1.195 48 F CB 0.801 39.896 39.000 0.158 0.000 1.099 48 F HN 0.015 nan 8.300 nan 0.000 0.548 49 A N 4.224 126.740 122.820 -0.506 0.000 1.997 49 A HA 0.616 4.936 4.320 -0.001 0.000 0.212 49 A C 1.060 178.318 177.584 -0.543 0.000 1.178 49 A CA 0.779 52.602 52.037 -0.357 0.000 0.698 49 A CB -0.796 18.118 19.000 -0.143 0.000 0.842 49 A HN 1.504 nan 8.150 nan 0.000 0.458 50 G N -2.378 105.721 108.800 -1.167 0.000 2.361 50 G HA2 0.397 4.357 3.960 -0.001 0.000 0.331 50 G HA3 0.397 4.357 3.960 -0.001 0.000 0.331 50 G C -0.830 173.805 174.900 -0.442 0.000 1.324 50 G CA -0.035 44.626 45.100 -0.731 0.000 0.984 50 G HN 0.701 nan 8.290 nan 0.000 0.586 51 S N -1.027 114.606 115.700 -0.113 0.000 2.618 51 S HA 0.944 5.413 4.470 -0.001 0.000 0.277 51 S C -1.390 173.169 174.600 -0.069 0.000 1.138 51 S CA 0.142 58.106 58.200 -0.393 0.000 0.844 51 S CB 1.777 64.899 63.200 -0.129 0.000 1.127 51 S HN 1.708 nan 8.310 nan 0.000 0.474 52 W N 0.047 121.383 121.300 0.060 0.000 2.926 52 W HA 0.754 5.413 4.660 -0.000 0.000 0.361 52 W C -2.374 174.210 176.519 0.109 0.000 1.195 52 W CA -0.891 56.502 57.345 0.081 0.000 1.177 52 W CB -0.106 29.391 29.460 0.061 0.000 1.453 52 W HN 0.513 nan 8.180 nan 0.000 0.571 53 I N 1.503 122.272 120.570 0.332 0.000 2.648 53 I HA 0.444 4.614 4.170 -0.001 0.000 0.304 53 I C -0.236 176.147 176.117 0.444 0.000 1.009 53 I CA -0.926 60.564 61.300 0.317 0.000 1.114 53 I CB 1.983 40.224 38.000 0.403 0.000 1.293 53 I HN 0.454 nan 8.210 nan 0.000 0.449 54 E N 3.338 123.745 120.200 0.345 0.000 2.288 54 E HA 0.371 4.720 4.350 -0.001 0.000 0.268 54 E C -0.353 176.223 176.600 -0.041 0.000 0.885 54 E CA -0.953 55.575 56.400 0.213 0.000 0.767 54 E CB 1.987 31.809 29.700 0.204 0.000 1.220 54 E HN 0.317 nan 8.360 nan 0.000 0.427 55 R N 2.093 122.427 120.500 -0.278 0.000 3.457 55 R HA -0.023 4.317 4.340 -0.001 0.000 0.218 55 R C -0.150 175.936 176.300 -0.357 0.000 1.833 55 R CA 0.030 55.748 56.100 -0.637 0.000 1.554 55 R CB -1.302 28.688 30.300 -0.516 0.000 1.143 55 R HN 0.492 nan 8.270 nan 0.000 0.557 56 N N 3.099 121.682 118.700 -0.195 0.000 2.990 56 N HA -0.273 4.466 4.740 -0.001 0.000 0.290 56 N C 0.812 176.273 175.510 -0.082 0.000 1.036 56 N CA 1.302 54.301 53.050 -0.084 0.000 0.874 56 N CB -0.218 38.250 38.487 -0.031 0.000 0.921 56 N HN 0.587 nan 8.380 nan 0.000 0.613 57 E N -0.657 119.493 120.200 -0.083 0.000 3.865 57 E HA -0.428 3.922 4.350 -0.001 0.000 0.284 57 E C 0.624 177.186 176.600 -0.063 0.000 1.315 57 E CA 2.315 58.678 56.400 -0.062 0.000 1.960 57 E CB -1.689 27.991 29.700 -0.032 0.000 1.748 57 E HN 0.699 nan 8.360 nan 0.000 0.299 58 D N 2.466 122.842 120.400 -0.040 0.000 2.408 58 D HA 0.200 4.839 4.640 -0.001 0.000 0.248 58 D C 1.396 177.678 176.300 -0.030 0.000 1.122 58 D CA 2.277 56.262 54.000 -0.026 0.000 0.964 58 D CB -0.016 40.781 40.800 -0.006 0.000 0.884 58 D HN 0.959 nan 8.370 nan 0.000 0.524 59 G N -0.042 108.714 108.800 -0.073 0.000 2.527 59 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.218 59 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.218 59 G C 0.626 175.484 174.900 -0.070 0.000 1.177 59 G CA 0.276 45.328 45.100 -0.079 0.000 0.695 59 G HN 1.060 nan 8.290 nan 0.000 0.517 60 S N 1.047 116.763 115.700 0.027 0.000 2.549 60 S HA 0.464 4.933 4.470 -0.001 0.000 0.278 60 S C 0.206 174.878 174.600 0.121 0.000 1.344 60 S CA 0.509 58.797 58.200 0.146 0.000 1.025 60 S CB 0.517 63.775 63.200 0.097 0.000 0.851 60 S HN 0.724 nan 8.310 nan 0.000 0.530 61 F N 0.950 120.944 119.950 0.073 0.000 2.518 61 F HA 0.737 5.264 4.527 -0.000 0.000 0.338 61 F C 0.562 176.406 175.800 0.073 0.000 1.065 61 F CA -0.784 57.277 58.000 0.102 0.000 1.012 61 F CB 1.654 40.767 39.000 0.189 0.000 1.297 61 F HN 0.839 nan 8.300 nan 0.000 0.489 62 K N 1.229 121.798 120.400 0.282 0.000 2.561 62 K HA 0.468 4.788 4.320 -0.001 0.000 0.254 62 K C -2.151 174.510 176.600 0.102 0.000 0.942 62 K CA -0.849 55.526 56.287 0.146 0.000 0.818 62 K CB 1.938 34.490 32.500 0.086 0.000 1.306 62 K HN 0.569 nan 8.250 nan 0.000 0.435 63 L N 3.308 124.557 121.223 0.043 0.000 2.410 63 L HA 0.319 4.659 4.340 -0.001 0.000 0.273 63 L C -1.216 175.593 176.870 -0.100 0.000 1.152 63 L CA 0.236 55.060 54.840 -0.027 0.000 0.855 63 L CB 1.251 43.294 42.059 -0.026 0.000 1.129 63 L HN 0.512 nan 8.230 nan 0.000 0.463 64 V N 5.484 125.237 119.914 -0.268 0.000 2.525 64 V HA 0.746 4.866 4.120 -0.001 0.000 0.299 64 V C -0.283 175.436 176.094 -0.625 0.000 1.034 64 V CA -0.356 61.703 62.300 -0.403 0.000 0.863 64 V CB 1.634 33.208 31.823 -0.415 0.000 0.999 64 V HN 0.978 nan 8.190 nan 0.000 0.423 65 A N 4.821 127.399 122.820 -0.403 0.000 2.258 65 A HA 0.904 5.224 4.320 -0.001 0.000 0.316 65 A C 0.018 177.280 177.584 -0.538 0.000 1.279 65 A CA -0.184 51.629 52.037 -0.375 0.000 0.876 65 A CB 1.077 20.028 19.000 -0.083 0.000 1.170 65 A HN 1.279 nan 8.150 nan 0.000 0.520 66 A N 2.291 124.766 122.820 -0.574 0.000 2.288 66 A HA 0.725 5.045 4.320 -0.001 0.000 0.320 66 A C 0.203 177.506 177.584 -0.468 0.000 1.217 66 A CA -0.186 51.608 52.037 -0.405 0.000 0.840 66 A CB 0.726 19.701 19.000 -0.041 0.000 1.179 66 A HN 1.051 nan 8.150 nan 0.000 0.504 67 T N 0.552 114.842 114.554 -0.441 0.000 2.859 67 T HA 0.469 4.819 4.350 -0.001 0.000 0.281 67 T C 0.572 175.224 174.700 -0.080 0.000 1.005 67 T CA 0.161 62.102 62.100 -0.266 0.000 1.025 67 T CB 0.904 69.633 68.868 -0.232 0.000 0.977 67 T HN 1.284 nan 8.240 nan 0.000 0.458 68 S N 2.744 118.441 115.700 -0.005 0.000 2.738 68 S HA 0.610 5.080 4.470 -0.001 0.000 0.227 68 S C 0.372 174.980 174.600 0.013 0.000 1.311 68 S CA -0.248 57.948 58.200 -0.008 0.000 1.249 68 S CB -0.599 62.603 63.200 0.004 0.000 1.030 68 S HN 1.113 nan 8.310 nan 0.000 0.512 69 G N -0.372 108.448 108.800 0.033 0.000 2.677 69 G HA2 0.612 4.571 3.960 -0.001 0.000 0.291 69 G HA3 0.612 4.571 3.960 -0.001 0.000 0.291 69 G C 0.605 175.538 174.900 0.055 0.000 1.435 69 G CA -0.239 44.892 45.100 0.052 0.000 0.826 69 G HN 0.577 nan 8.290 nan 0.000 0.491 70 A N 0.363 123.212 122.820 0.047 0.000 2.023 70 A HA -0.144 4.175 4.320 -0.001 0.000 0.223 70 A C 1.692 179.313 177.584 0.061 0.000 1.180 70 A CA 1.425 53.488 52.037 0.043 0.000 0.659 70 A CB -0.724 18.297 19.000 0.036 0.000 0.817 70 A HN 0.742 nan 8.150 nan 0.000 0.466 71 R N 0.579 121.139 120.500 0.102 0.000 2.549 71 R HA -0.055 4.284 4.340 -0.001 0.000 0.336 71 R C 0.978 177.346 176.300 0.114 0.000 0.891 71 R CA 0.833 57.015 56.100 0.138 0.000 1.102 71 R CB -0.086 30.377 30.300 0.272 0.000 0.899 71 R HN 0.700 nan 8.270 nan 0.000 0.407 72 K N 1.978 122.429 120.400 0.085 0.000 2.029 72 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 72 K C 0.728 177.374 176.600 0.077 0.000 1.042 72 K CA 1.019 57.344 56.287 0.064 0.000 0.949 72 K CB -0.028 32.498 32.500 0.045 0.000 0.740 72 K HN 0.560 nan 8.250 nan 0.000 0.442 73 S N -0.368 115.383 115.700 0.085 0.000 2.689 73 S HA 0.514 4.984 4.470 -0.001 0.000 0.306 73 S C -0.814 173.858 174.600 0.119 0.000 1.104 73 S CA -0.651 57.602 58.200 0.088 0.000 0.973 73 S CB 1.894 65.126 63.200 0.055 0.000 1.121 73 S HN 0.294 nan 8.310 nan 0.000 0.523 74 S N 0.334 116.102 115.700 0.114 0.000 2.672 74 S HA 0.412 4.882 4.470 -0.001 0.000 0.291 74 S C 0.844 175.470 174.600 0.044 0.000 1.145 74 S CA -0.269 57.989 58.200 0.096 0.000 1.013 74 S CB 0.802 64.127 63.200 0.207 0.000 1.017 74 S HN 0.900 nan 8.310 nan 0.000 0.487 75 T N 3.233 117.791 114.554 0.007 0.000 2.918 75 T HA -0.052 4.298 4.350 -0.001 0.000 0.271 75 T C 1.000 175.701 174.700 0.001 0.000 1.104 75 T CA 0.717 62.817 62.100 -0.000 0.000 1.114 75 T CB -0.638 68.220 68.868 -0.016 0.000 0.855 75 T HN 0.596 nan 8.240 nan 0.000 0.518 76 L N 2.431 123.655 121.223 0.002 0.000 2.584 76 L HA 0.226 4.566 4.340 -0.001 0.000 0.272 76 L C 1.290 178.169 176.870 0.014 0.000 1.195 76 L CA -0.486 54.356 54.840 0.004 0.000 0.920 76 L CB -0.140 41.927 42.059 0.014 0.000 1.173 76 L HN 0.293 nan 8.230 nan 0.000 0.489 77 G N 2.066 110.870 108.800 0.006 0.000 2.380 77 G HA2 0.343 4.303 3.960 -0.001 0.000 0.242 77 G HA3 0.343 4.303 3.960 -0.001 0.000 0.242 77 G C 1.019 175.926 174.900 0.011 0.000 1.298 77 G CA 0.310 45.415 45.100 0.008 0.000 0.878 77 G HN 1.063 nan 8.290 nan 0.000 0.542 78 G N 0.333 109.142 108.800 0.015 0.000 2.267 78 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.257 78 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.257 78 G C 0.450 175.359 174.900 0.015 0.000 0.998 78 G CA 0.450 45.558 45.100 0.014 0.000 0.620 78 G HN 1.294 nan 8.290 nan 0.000 0.529 79 V N 2.000 121.929 119.914 0.025 0.000 2.385 79 V HA 0.474 4.594 4.120 -0.001 0.000 0.269 79 V C 0.389 176.503 176.094 0.033 0.000 1.043 79 V CA -0.373 61.946 62.300 0.031 0.000 0.906 79 V CB 1.673 33.540 31.823 0.074 0.000 0.995 79 V HN 0.378 nan 8.190 nan 0.000 0.467 80 E N 5.189 125.388 120.200 -0.001 0.000 2.109 80 E HA 0.357 4.706 4.350 -0.001 0.000 0.278 80 E C -0.880 175.701 176.600 -0.032 0.000 0.954 80 E CA -0.510 55.890 56.400 -0.001 0.000 0.779 80 E CB 1.738 31.437 29.700 -0.002 0.000 1.093 80 E HN 0.482 nan 8.360 nan 0.000 0.401 81 V N 4.217 124.131 119.914 -0.001 0.000 2.811 81 V HA 0.250 4.369 4.120 -0.001 0.000 0.302 81 V C 0.371 176.436 176.094 -0.048 0.000 1.063 81 V CA -0.179 62.090 62.300 -0.050 0.000 1.088 81 V CB 0.893 32.733 31.823 0.027 0.000 0.982 81 V HN 0.649 nan 8.190 nan 0.000 0.485 82 R N 3.148 123.596 120.500 -0.086 0.000 2.539 82 R HA 0.323 4.663 4.340 -0.001 0.000 0.295 82 R C -0.794 175.486 176.300 -0.033 0.000 1.138 82 R CA -0.223 55.869 56.100 -0.014 0.000 0.936 82 R CB 0.665 31.000 30.300 0.058 0.000 1.182 82 R HN 0.815 nan 8.270 nan 0.000 0.459 83 N N 3.862 122.554 118.700 -0.014 0.000 2.488 83 N HA 0.271 5.011 4.740 -0.001 0.000 0.274 83 N C -0.177 175.330 175.510 -0.005 0.000 1.111 83 N CA -0.147 52.892 53.050 -0.020 0.000 0.974 83 N CB 1.959 40.443 38.487 -0.006 0.000 1.089 83 N HN 0.449 nan 8.380 nan 0.000 0.465 84 V N 0.519 120.425 119.914 -0.014 0.000 3.164 84 V HA 0.497 4.617 4.120 -0.001 0.000 0.313 84 V C 1.271 177.329 176.094 -0.059 0.000 1.188 84 V CA -0.839 61.458 62.300 -0.005 0.000 1.058 84 V CB 2.090 33.938 31.823 0.041 0.000 1.110 84 V HN 0.565 nan 8.190 nan 0.000 0.453 85 R N 0.004 120.451 120.500 -0.089 0.000 2.056 85 R HA 0.195 4.534 4.340 -0.001 0.000 0.227 85 R C 0.124 176.137 176.300 -0.479 0.000 1.149 85 R CA 1.339 57.240 56.100 -0.331 0.000 0.937 85 R CB -0.478 29.551 30.300 -0.451 0.000 0.835 85 R HN 0.757 nan 8.270 nan 0.000 0.430 86 Y N -0.037 120.264 120.300 0.002 0.000 2.403 86 Y HA 0.351 4.900 4.550 -0.001 0.000 0.323 86 Y C 0.207 176.109 175.900 0.003 0.000 1.226 86 Y CA -0.992 57.112 58.100 0.006 0.000 1.235 86 Y CB 1.485 39.948 38.460 0.006 0.000 1.248 86 Y HN 0.100 nan 8.280 nan 0.000 0.489 87 S N 1.407 117.206 115.700 0.164 0.000 2.489 87 S HA 0.235 4.705 4.470 -0.001 0.000 0.291 87 S C 0.631 175.296 174.600 0.109 0.000 1.151 87 S CA -0.766 57.496 58.200 0.103 0.000 1.082 87 S CB 1.181 64.448 63.200 0.112 0.000 1.019 87 S HN 0.600 nan 8.310 nan 0.000 0.492 88 L N 1.736 122.995 121.223 0.060 0.000 2.171 88 L HA -0.198 4.141 4.340 -0.001 0.000 0.216 88 L C 2.452 179.384 176.870 0.103 0.000 1.084 88 L CA 2.077 56.961 54.840 0.073 0.000 0.771 88 L CB -1.606 40.504 42.059 0.084 0.000 0.890 88 L HN 1.001 nan 8.230 nan 0.000 0.437 89 K N -0.270 120.202 120.400 0.120 0.000 1.987 89 K HA -0.247 4.072 4.320 -0.001 0.000 0.216 89 K C 2.112 178.775 176.600 0.104 0.000 1.051 89 K CA 1.952 58.307 56.287 0.113 0.000 0.942 89 K CB -0.240 32.330 32.500 0.116 0.000 0.722 89 K HN 0.295 nan 8.250 nan 0.000 0.444 90 Q N 0.129 120.005 119.800 0.126 0.000 2.061 90 Q HA -0.096 4.244 4.340 -0.001 0.000 0.204 90 Q C 2.175 178.218 176.000 0.071 0.000 0.984 90 Q CA 2.079 57.962 55.803 0.132 0.000 0.846 90 Q CB -0.137 28.754 28.738 0.256 0.000 0.902 90 Q HN 0.343 nan 8.270 nan 0.000 0.421 91 L N 0.111 121.367 121.223 0.055 0.000 2.083 91 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 91 L C 2.507 179.394 176.870 0.028 0.000 1.083 91 L CA 0.781 55.615 54.840 -0.010 0.000 0.752 91 L CB -0.487 41.570 42.059 -0.004 0.000 0.899 91 L HN 0.254 nan 8.230 nan 0.000 0.433 92 Q N -0.237 119.599 119.800 0.060 0.000 2.234 92 Q HA -0.197 4.142 4.340 -0.001 0.000 0.206 92 Q C 2.466 178.506 176.000 0.067 0.000 0.980 92 Q CA 1.875 57.722 55.803 0.074 0.000 0.869 92 Q CB -0.257 28.529 28.738 0.081 0.000 0.912 92 Q HN 0.477 nan 8.270 nan 0.000 0.436 93 S N -0.360 115.371 115.700 0.051 0.000 2.357 93 S HA -0.064 4.406 4.470 -0.001 0.000 0.221 93 S C 1.967 176.580 174.600 0.022 0.000 1.031 93 S CA 1.205 59.429 58.200 0.040 0.000 0.982 93 S CB -0.166 63.056 63.200 0.037 0.000 0.853 93 S HN 0.398 nan 8.310 nan 0.000 0.458 94 A N 1.690 124.508 122.820 -0.004 0.000 1.883 94 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 94 A C 2.296 179.885 177.584 0.007 0.000 1.186 94 A CA 2.102 54.118 52.037 -0.035 0.000 0.624 94 A CB -0.943 18.005 19.000 -0.087 0.000 0.822 94 A HN 0.681 nan 8.150 nan 0.000 0.444 95 M N -0.479 119.158 119.600 0.062 0.000 2.106 95 M HA -0.228 4.252 4.480 -0.001 0.000 0.259 95 M C 1.821 178.239 176.300 0.196 0.000 1.068 95 M CA 2.361 57.761 55.300 0.168 0.000 1.100 95 M CB -0.257 32.446 32.600 0.172 0.000 1.351 95 M HN 0.528 nan 8.290 nan 0.000 0.404 96 E N -0.580 119.694 120.200 0.123 0.000 2.047 96 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 96 E C 2.036 178.680 176.600 0.075 0.000 0.987 96 E CA 1.706 58.175 56.400 0.115 0.000 0.799 96 E CB -0.092 29.653 29.700 0.076 0.000 0.752 96 E HN 0.629 nan 8.360 nan 0.000 0.449 97 Q N 0.062 119.869 119.800 0.013 0.000 2.029 97 Q HA -0.255 4.085 4.340 -0.001 0.000 0.209 97 Q C 2.273 178.202 176.000 -0.119 0.000 0.999 97 Q CA 1.346 57.113 55.803 -0.059 0.000 0.857 97 Q CB -0.466 28.213 28.738 -0.098 0.000 0.926 97 Q HN 0.229 nan 8.270 nan 0.000 0.415 98 L N 1.532 122.668 121.223 -0.145 0.000 2.051 98 L HA -0.239 4.101 4.340 -0.001 0.000 0.214 98 L C 1.936 178.746 176.870 -0.099 0.000 1.076 98 L CA 1.975 56.638 54.840 -0.296 0.000 0.758 98 L CB -0.898 41.012 42.059 -0.248 0.000 0.890 98 L HN 0.165 nan 8.230 nan 0.000 0.433 99 D N -0.804 119.709 120.400 0.188 0.000 2.097 99 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 99 D C 2.251 178.655 176.300 0.174 0.000 0.989 99 D CA 1.445 55.657 54.000 0.354 0.000 0.827 99 D CB -0.242 40.765 40.800 0.344 0.000 0.966 99 D HN 0.324 nan 8.370 nan 0.000 0.456 100 A N 0.371 123.236 122.820 0.075 0.000 1.908 100 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 100 A C 2.340 179.924 177.584 -0.000 0.000 1.181 100 A CA 2.208 54.263 52.037 0.030 0.000 0.627 100 A CB -1.089 17.908 19.000 -0.006 0.000 0.818 100 A HN 0.328 nan 8.150 nan 0.000 0.445 101 G N -0.981 107.778 108.800 -0.067 0.000 2.430 101 G HA2 0.326 4.286 3.960 -0.001 0.000 0.216 101 G HA3 0.326 4.286 3.960 -0.001 0.000 0.216 101 G C 0.852 175.751 174.900 -0.002 0.000 1.146 101 G CA 0.983 46.018 45.100 -0.109 0.000 0.793 101 G HN 0.854 nan 8.290 nan 0.000 0.537 116 V N 1.739 121.637 119.914 -0.026 0.000 2.461 116 V HA 0.285 4.404 4.120 -0.001 0.000 0.275 116 V C 1.101 177.204 176.094 0.015 0.000 1.047 116 V CA 0.132 62.408 62.300 -0.040 0.000 0.955 116 V CB 1.469 33.205 31.823 -0.146 0.000 0.988 116 V HN 0.355 nan 8.190 nan 0.000 0.471 117 Q N 2.635 122.451 119.800 0.027 0.000 2.159 117 Q HA 0.179 4.518 4.340 -0.001 0.000 0.194 117 Q C 0.315 176.336 176.000 0.035 0.000 0.968 117 Q CA 1.063 56.885 55.803 0.032 0.000 0.837 117 Q CB 0.644 29.403 28.738 0.035 0.000 0.920 117 Q HN 0.911 nan 8.270 nan 0.000 0.485 118 S N -1.243 114.506 115.700 0.083 0.000 2.602 118 S HA 0.204 4.674 4.470 -0.001 0.000 0.301 118 S C -1.285 173.401 174.600 0.143 0.000 1.091 118 S CA -1.205 57.004 58.200 0.016 0.000 0.895 118 S CB -0.678 62.479 63.200 -0.072 0.000 1.090 118 S HN 0.413 nan 8.310 nan 0.000 0.449 119 W N 1.790 123.014 121.300 -0.127 0.000 1.966 119 W HA 0.748 5.408 4.660 -0.001 0.000 0.367 119 W C -0.366 176.102 176.519 -0.085 0.000 1.451 119 W CA -0.633 56.601 57.345 -0.185 0.000 1.538 119 W CB -0.060 29.372 29.460 -0.047 0.000 1.251 119 W HN 1.181 nan 8.180 nan 0.000 0.671 120 Y N -2.954 117.448 120.300 0.169 0.000 1.998 120 Y HA 0.291 4.840 4.550 -0.001 0.000 0.311 120 Y C -0.719 175.212 175.900 0.052 0.000 1.290 120 Y CA -2.307 55.818 58.100 0.043 0.000 1.671 120 Y CB -1.306 37.134 38.460 -0.034 0.000 1.259 120 Y HN 0.569 nan 8.280 nan 0.000 0.382 121 V N 2.081 122.128 119.914 0.222 0.000 3.393 121 V HA 0.175 4.295 4.120 -0.001 0.000 0.296 121 V C 0.300 176.519 176.094 0.207 0.000 1.204 121 V CA 1.146 63.539 62.300 0.155 0.000 1.323 121 V CB 0.736 32.630 31.823 0.118 0.000 1.017 121 V HN 0.923 nan 8.190 nan 0.000 0.511 122 D N 1.898 122.363 120.400 0.108 0.000 2.312 122 D HA 0.308 4.947 4.640 -0.001 0.000 0.229 122 D C -2.158 174.130 176.300 -0.019 0.000 1.337 122 D CA -1.402 52.643 54.000 0.076 0.000 0.964 122 D CB 1.936 42.790 40.800 0.090 0.000 1.456 122 D HN 0.159 nan 8.370 nan 0.000 0.547 123 P HA -0.079 nan 4.420 nan 0.000 0.216 123 P C 1.362 178.380 177.300 -0.471 0.000 1.150 123 P CA 1.001 64.078 63.100 -0.039 0.000 0.837 123 P CB 0.334 32.170 31.700 0.226 0.000 0.786 124 R N -0.242 119.827 120.500 -0.719 0.000 2.091 124 R HA -0.079 4.260 4.340 -0.001 0.000 0.238 124 R C 1.868 177.772 176.300 -0.661 0.000 1.136 124 R CA 1.887 57.268 56.100 -1.199 0.000 0.959 124 R CB -0.777 29.054 30.300 -0.782 0.000 0.856 124 R HN 0.246 nan 8.270 nan 0.000 0.437 125 S N -0.202 115.288 115.700 -0.350 0.000 2.537 125 S HA 0.068 4.537 4.470 -0.001 0.000 0.246 125 S C -0.065 174.464 174.600 -0.118 0.000 1.036 125 S CA -0.569 57.513 58.200 -0.197 0.000 1.041 125 S CB -0.496 62.623 63.200 -0.134 0.000 0.799 125 S HN 0.337 nan 8.310 nan 0.000 0.456 126 N N 1.195 119.824 118.700 -0.119 0.000 2.730 126 N HA -0.239 4.500 4.740 -0.001 0.000 0.266 126 N C -0.114 175.400 175.510 0.006 0.000 0.949 126 N CA 0.544 53.587 53.050 -0.011 0.000 0.829 126 N CB -0.960 37.563 38.487 0.060 0.000 0.916 126 N HN 0.821 nan 8.380 nan 0.000 0.558 127 A N -0.588 122.209 122.820 -0.039 0.000 2.601 127 A HA 0.516 4.836 4.320 -0.001 0.000 0.291 127 A C -0.348 177.197 177.584 -0.065 0.000 1.075 127 A CA -0.605 51.385 52.037 -0.078 0.000 0.671 127 A CB 1.219 20.170 19.000 -0.082 0.000 1.277 127 A HN 0.034 nan 8.150 nan 0.000 0.417 128 V N 0.128 119.992 119.914 -0.083 0.000 3.051 128 V HA 0.415 4.535 4.120 -0.001 0.000 0.306 128 V C -0.156 175.883 176.094 -0.092 0.000 1.083 128 V CA 0.026 62.298 62.300 -0.046 0.000 1.104 128 V CB 1.531 33.340 31.823 -0.022 0.000 1.027 128 V HN 0.749 nan 8.190 nan 0.000 0.483 129 V N 4.240 124.049 119.914 -0.175 0.000 2.385 129 V HA 0.251 4.371 4.120 -0.001 0.000 0.277 129 V C -0.256 175.640 176.094 -0.331 0.000 1.012 129 V CA -0.549 61.577 62.300 -0.290 0.000 0.832 129 V CB 1.503 33.052 31.823 -0.457 0.000 1.028 129 V HN 0.560 nan 8.190 nan 0.000 0.436 130 V N 4.780 124.621 119.914 -0.123 0.000 2.470 130 V HA 0.239 4.359 4.120 -0.001 0.000 0.276 130 V C 0.373 176.407 176.094 -0.099 0.000 1.040 130 V CA -0.078 62.189 62.300 -0.055 0.000 1.008 130 V CB 1.188 33.020 31.823 0.014 0.000 0.990 130 V HN 0.809 nan 8.190 nan 0.000 0.477 131 K N 5.061 125.410 120.400 -0.085 0.000 2.235 131 K HA 0.681 5.000 4.320 -0.001 0.000 0.266 131 K C -0.778 175.819 176.600 -0.005 0.000 0.980 131 K CA -0.539 55.727 56.287 -0.035 0.000 0.849 131 K CB 1.752 34.268 32.500 0.028 0.000 1.098 131 K HN 0.608 nan 8.250 nan 0.000 0.445 132 V N 0.548 120.456 119.914 -0.010 0.000 2.960 132 V HA 0.565 4.685 4.120 -0.001 0.000 0.315 132 V C -0.902 175.192 176.094 -0.000 0.000 1.087 132 V CA -0.876 61.417 62.300 -0.011 0.000 0.982 132 V CB 1.703 33.515 31.823 -0.019 0.000 1.039 132 V HN 0.905 nan 8.190 nan 0.000 0.437 133 D N 0.811 121.211 120.400 0.000 0.000 2.423 133 D HA 0.312 4.952 4.640 -0.001 0.000 0.255 133 D C -0.453 175.848 176.300 0.000 0.000 1.174 133 D CA -0.514 53.487 54.000 0.003 0.000 1.008 133 D CB 0.040 40.842 40.800 0.003 0.000 1.101 133 D HN 0.644 nan 8.370 nan 0.000 0.516 134 D N -1.033 119.368 120.400 0.001 0.000 2.583 134 D HA 0.334 4.974 4.640 -0.001 0.000 0.232 134 D C 1.547 177.846 176.300 -0.001 0.000 1.128 134 D CA 2.042 56.042 54.000 -0.000 0.000 0.859 134 D CB 0.239 41.039 40.800 -0.000 0.000 1.169 134 D HN 0.747 nan 8.370 nan 0.000 0.481 135 G N 2.075 110.874 108.800 -0.002 0.000 2.184 135 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.264 135 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.264 135 G C 0.866 175.765 174.900 -0.002 0.000 0.975 135 G CA 0.535 45.634 45.100 -0.002 0.000 0.642 135 G HN 0.767 nan 8.290 nan 0.000 0.536 136 A N -0.453 122.365 122.820 -0.003 0.000 2.387 136 A HA 0.575 4.894 4.320 -0.001 0.000 0.234 136 A C 1.958 179.540 177.584 -0.003 0.000 1.253 136 A CA 1.700 53.735 52.037 -0.003 0.000 0.894 136 A CB -0.250 18.746 19.000 -0.006 0.000 0.963 136 A HN 0.506 nan 8.150 nan 0.000 0.508 137 T N 1.046 115.598 114.554 -0.003 0.000 2.822 137 T HA -0.151 4.198 4.350 -0.001 0.000 0.270 137 T C 1.330 176.032 174.700 0.003 0.000 1.064 137 T CA 1.797 63.896 62.100 -0.002 0.000 1.131 137 T CB -0.352 68.514 68.868 -0.004 0.000 0.858 137 T HN 0.524 nan 8.240 nan 0.000 0.483 138 D N 1.325 121.726 120.400 0.002 0.000 2.149 138 D HA -0.075 4.565 4.640 -0.001 0.000 0.198 138 D C 2.275 178.581 176.300 0.011 0.000 0.990 138 D CA 1.250 55.253 54.000 0.004 0.000 0.839 138 D CB -0.329 40.472 40.800 0.002 0.000 0.948 138 D HN 0.479 nan 8.370 nan 0.000 0.460 139 A N 0.822 123.649 122.820 0.011 0.000 1.897 139 A HA 0.077 4.396 4.320 -0.001 0.000 0.215 139 A C 2.385 179.995 177.584 0.043 0.000 1.181 139 A CA 1.808 53.855 52.037 0.018 0.000 0.620 139 A CB -0.930 18.069 19.000 -0.001 0.000 0.821 139 A HN 0.291 nan 8.150 nan 0.000 0.443 140 G N -0.252 108.565 108.800 0.029 0.000 2.433 140 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.216 140 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.216 140 G C 1.525 176.501 174.900 0.126 0.000 1.186 140 G CA 1.280 46.423 45.100 0.070 0.000 0.779 140 G HN 0.285 nan 8.290 nan 0.000 0.543 141 V N 1.319 121.263 119.914 0.050 0.000 2.278 141 V HA -0.231 3.888 4.120 -0.001 0.000 0.251 141 V C 2.561 178.655 176.094 0.001 0.000 1.062 141 V CA 2.358 64.667 62.300 0.015 0.000 1.038 141 V CB -0.391 31.433 31.823 0.001 0.000 0.646 141 V HN 0.316 nan 8.190 nan 0.000 0.447 142 D N -1.035 119.375 120.400 0.018 0.000 2.123 142 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 142 D C 1.941 178.233 176.300 -0.013 0.000 0.976 142 D CA 1.245 55.243 54.000 -0.002 0.000 0.831 142 D CB -0.137 40.669 40.800 0.010 0.000 0.974 142 D HN 0.484 nan 8.370 nan 0.000 0.469 143 F N 1.890 121.775 119.950 -0.108 0.000 2.095 143 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 143 F C 1.918 177.607 175.800 -0.186 0.000 1.104 143 F CA 1.133 59.037 58.000 -0.161 0.000 1.232 143 F CB -0.415 38.461 39.000 -0.206 0.000 0.987 143 F HN -0.233 nan 8.300 nan 0.000 0.475 144 V N 0.806 120.472 119.914 -0.412 0.000 3.330 144 V HA -0.157 3.963 4.120 -0.001 0.000 0.273 144 V C 2.137 178.009 176.094 -0.370 0.000 1.179 144 V CA 1.078 63.085 62.300 -0.489 0.000 1.174 144 V CB -1.897 29.822 31.823 -0.174 0.000 0.794 144 V HN 0.570 nan 8.190 nan 0.000 0.527 145 A N 1.280 123.918 122.820 -0.303 0.000 1.919 145 A HA 0.203 4.523 4.320 -0.001 0.000 0.211 145 A C 1.650 179.099 177.584 -0.225 0.000 1.310 145 A CA 0.626 52.541 52.037 -0.203 0.000 0.651 145 A CB -0.395 18.530 19.000 -0.125 0.000 0.996 145 A HN 0.574 nan 8.150 nan 0.000 0.479 146 L N -0.072 121.014 121.223 -0.228 0.000 3.062 146 L HA 0.250 4.589 4.340 -0.001 0.000 0.264 146 L C 0.936 177.619 176.870 -0.312 0.000 1.242 146 L CA 1.319 56.039 54.840 -0.200 0.000 1.072 146 L CB -0.307 41.671 42.059 -0.135 0.000 1.420 146 L HN 0.328 nan 8.230 nan 0.000 0.412 147 S N -1.283 114.192 115.700 -0.375 0.000 2.918 147 S HA 0.349 4.818 4.470 -0.001 0.000 0.264 147 S C 1.355 175.787 174.600 -0.279 0.000 1.078 147 S CA 0.502 58.434 58.200 -0.445 0.000 0.918 147 S CB -0.037 62.696 63.200 -0.778 0.000 0.882 147 S HN 0.984 nan 8.310 nan 0.000 0.466 148 G N 1.711 110.372 108.800 -0.231 0.000 2.198 148 G HA2 0.011 3.970 3.960 -0.001 0.000 0.257 148 G HA3 0.011 3.970 3.960 -0.001 0.000 0.257 148 G C 0.113 174.925 174.900 -0.146 0.000 1.042 148 G CA 0.183 45.190 45.100 -0.155 0.000 0.791 148 G HN 1.433 nan 8.290 nan 0.000 0.502 149 A N 0.447 123.156 122.820 -0.184 0.000 2.252 149 A HA 0.574 4.894 4.320 -0.001 0.000 0.309 149 A C 0.486 177.995 177.584 -0.125 0.000 1.285 149 A CA 0.235 52.178 52.037 -0.156 0.000 0.900 149 A CB 0.608 19.491 19.000 -0.195 0.000 1.157 149 A HN 0.746 nan 8.150 nan 0.000 0.536 150 D N 3.248 123.591 120.400 -0.096 0.000 2.554 150 D HA -0.096 4.544 4.640 -0.001 0.000 0.251 150 D C 1.459 177.702 176.300 -0.096 0.000 1.213 150 D CA 1.057 55.013 54.000 -0.073 0.000 0.900 150 D CB 0.548 41.323 40.800 -0.042 0.000 1.135 150 D HN 0.542 nan 8.370 nan 0.000 0.522 151 S N 2.894 118.547 115.700 -0.079 0.000 2.537 151 S HA -0.122 4.347 4.470 -0.001 0.000 0.240 151 S C 1.798 176.357 174.600 -0.068 0.000 0.981 151 S CA 0.633 58.787 58.200 -0.077 0.000 0.948 151 S CB -0.174 62.990 63.200 -0.060 0.000 0.759 151 S HN 0.518 nan 8.310 nan 0.000 0.531 152 A N 0.764 123.553 122.820 -0.053 0.000 2.066 152 A HA 0.087 4.407 4.320 -0.001 0.000 0.218 152 A C 2.175 179.690 177.584 -0.116 0.000 1.157 152 A CA 1.012 53.037 52.037 -0.020 0.000 0.670 152 A CB -0.555 18.492 19.000 0.078 0.000 0.804 152 A HN 0.619 nan 8.150 nan 0.000 0.453 153 Q N -0.456 119.197 119.800 -0.245 0.000 2.435 153 Q HA 0.079 4.418 4.340 -0.001 0.000 0.207 153 Q C 0.929 176.791 176.000 -0.230 0.000 0.956 153 Q CA 0.749 56.304 55.803 -0.413 0.000 0.917 153 Q CB -0.026 28.450 28.738 -0.437 0.000 0.997 153 Q HN 0.702 nan 8.270 nan 0.000 0.497 154 V N -2.165 117.663 119.914 -0.144 0.000 3.488 154 V HA 0.607 4.727 4.120 -0.001 0.000 0.291 154 V C -0.402 175.646 176.094 -0.077 0.000 1.163 154 V CA -1.031 61.211 62.300 -0.098 0.000 0.971 154 V CB 1.681 33.461 31.823 -0.071 0.000 1.245 154 V HN 0.169 nan 8.190 nan 0.000 0.456 155 R N 0.336 120.799 120.500 -0.063 0.000 3.025 155 R HA 0.344 4.683 4.340 -0.001 0.000 0.235 155 R C -1.526 174.741 176.300 -0.055 0.000 1.493 155 R CA -0.449 55.617 56.100 -0.056 0.000 0.923 155 R CB -0.064 30.198 30.300 -0.063 0.000 1.467 155 R HN 0.821 nan 8.270 nan 0.000 0.395 156 I N 3.382 123.930 120.570 -0.037 0.000 2.710 156 I HA 0.067 4.236 4.170 -0.001 0.000 0.286 156 I C 0.455 176.552 176.117 -0.033 0.000 1.181 156 I CA 0.833 62.114 61.300 -0.032 0.000 1.430 156 I CB 0.680 38.671 38.000 -0.015 0.000 1.367 156 I HN 0.617 nan 8.210 nan 0.000 0.577 157 E N 4.348 124.526 120.200 -0.036 0.000 2.392 157 E HA 0.612 4.962 4.350 -0.001 0.000 0.269 157 E C -0.977 175.616 176.600 -0.010 0.000 0.924 157 E CA -0.678 55.709 56.400 -0.022 0.000 0.784 157 E CB 2.478 32.166 29.700 -0.020 0.000 1.292 157 E HN 0.703 nan 8.360 nan 0.000 0.447 158 S N 0.000 115.699 115.700 -0.002 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 158 S CA 0.000 58.202 58.200 0.003 0.000 1.107 158 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517